Molecule

ID:32375

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅BrN₂O₃
Molecular Mass
363.2059
Exact Mass
362.02660435
Charge
0
InChI
InChI=1S/C16H15BrN2O3/c17-10-15(20)18-12-5-4-6-13(9-12)19-16(21)11-22-14-7-2-1-3-8-14/h1-9H,10-11H2,(H,18,20)(H,19,21)
InChIKey
PPMAMDSSAOTEBO-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)NC(=O)COc1ccccc1
Isomeric Smiles
C(=O)(Nc1cc(NC(=O)CBr)ccc1)COc1ccccc1
Calculated Properties
JChem
Acid pKa
12.430377
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.688409
LogD (pH = 7.4)
2.6884053
Log P
2.688409
Molar Refractivity
89.4828
Polarizability
33.07882
Polar Surface Area
67.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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